2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethanamine

C29H27N2+ — CID 3600714

IUPAC2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethanamine
SMILESNCC[n+]1c2c(c(-c3ccccc3)c3c1-c1ccccc1CC3)CCc1ccccc1-2
InChIInChI=1S/C29H27N2/c30-18-19-31-28-23-12-6-4-8-20(23)14-16-25(28)27(22-10-2-1-3-11-22)26-17-15-21-9-5-7-13-24(21)29(26)31/h1-13H,14-19,30H2/q+1
InChIKeyMCCWLGINXLAHFP-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.13
Rot. Bonds3

About 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethanamine

2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethanamine (PubChem CID 3600714) has the molecular formula C29H27N2+ and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethanamine
PubChem CID3600714
Molecular FormulaC29H27N2+
Molecular Weight403.55 g/mol
Exact Mass403.22
IUPAC Name2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethanamine
SMILESNCC[n+]1c2c(c(-c3ccccc3)c3c1-c1ccccc1CC3)CCc1ccccc1-2
InChIInChI=1S/C29H27N2/c30-18-19-31-28-23-12-6-4-8-20(23)14-16-25(28)27(22-10-2-1-3-11-22)26-17-15-21-9-5-7-13-24(21)29(26)31/h1-13H,14-19,30H2/q+1
InChIKeyMCCWLGINXLAHFP-UHFFFAOYSA-N
XLogP5.13
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethanamine with MolForge

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Related Compounds

13-phenyl-2-(2-phenylethyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
CID 5133681
2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
CID 13350208
2-(2-methylpropyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
CID 44888381
2-[(4-fluorophenyl)methyl]-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
CID 170780724
2-(4-chlorophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
CID 3491592
2-hexyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate
CID 12656061
2-(4-bromophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
CID 12872732
methyl 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)acetate;trifluoromethanesulfonate
CID 44888385
1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium
CID 3797415
tert-butyl 3-[2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethyl]indole-1-carboxylate tetrafluoroborate
CID 170780664
1-(2-chloropropyl)-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium
CID 3266272
ethyl 2-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)acetate tetrafluoroborate
CID 12842371

Frequently Asked Questions

What is the IUPAC name of 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethanamine?
The IUPAC name of 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethanamine (CID 3600714) is 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethanamine.
What is the SMILES notation for 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethanamine?
The canonical SMILES for 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethanamine is NCC[n+]1c2c(c(-c3ccccc3)c3c1-c1ccccc1CC3)CCc1ccccc1-2.
What is the InChIKey of 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethanamine?
The InChIKey is MCCWLGINXLAHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N2/c30-18-19-31-28-23-12-6-4-8-20(23)14-16-25(28)27(22-10-2-1-3-11-22)26-17-15-21-9-5-7-13-24(21)29(26)31/h1-13H,14-19,30H2/q+1.
What are the key properties of 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethanamine?
2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethanamine has a molecular weight of 403.55 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethanamine is sourced from PubChem (CID 3600714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).